1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine

C22H20F2N4S — CID 25381936

IUPAC1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine
SMILESCc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CN(C)Cc1nccs1
InChIInChI=1S/C22H20F2N4S/c1-15-5-3-4-6-18(15)22-16(12-27(2)14-21-25-9-10-29-21)13-28(26-22)20-8-7-17(23)11-19(20)24/h3-11,13H,12,14H2,1-2H3
InChIKeyYNBPCPOOWXTCIC-UHFFFAOYSA-N
MW410.49 g/mol
LogP5.21
Rot. Bonds6

About 1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine

1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine (PubChem CID 25381936) has the molecular formula C22H20F2N4S and a molecular weight of 410.49 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine
PubChem CID25381936
Molecular FormulaC22H20F2N4S
Molecular Weight410.49 g/mol
Exact Mass410.14
IUPAC Name1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine
SMILESCc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CN(C)Cc1nccs1
InChIInChI=1S/C22H20F2N4S/c1-15-5-3-4-6-18(15)22-16(12-27(2)14-21-25-9-10-29-21)13-28(26-22)20-8-7-17(23)11-19(20)24/h3-11,13H,12,14H2,1-2H3
InChIKeyYNBPCPOOWXTCIC-UHFFFAOYSA-N
XLogP5.21
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine?
The IUPAC name of 1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine (CID 25381936) is 1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine is Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CN(C)Cc1nccs1.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine?
The InChIKey is YNBPCPOOWXTCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4S/c1-15-5-3-4-6-18(15)22-16(12-27(2)14-21-25-9-10-29-21)13-28(26-22)20-8-7-17(23)11-19(20)24/h3-11,13H,12,14H2,1-2H3.
What are the key properties of 1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine?
1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine has a molecular weight of 410.49 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine is sourced from PubChem (CID 25381936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).